2,3-dioxopent-4-enyl 3-oxobutanoate

C9H10O5 — CID 54042032

IUPAC2,3-dioxopent-4-enyl 3-oxobutanoate
SMILESC=CC(=O)C(=O)COC(=O)CC(C)=O
InChIInChI=1S/C9H10O5/c1-3-7(11)8(12)5-14-9(13)4-6(2)10/h3H,1,4-5H2,2H3
InChIKeyLNALMVAPGOKYGN-UHFFFAOYSA-N
MW198.17 g/mol
LogP-0.17
Rot. Bonds6

About 2,3-dioxopent-4-enyl 3-oxobutanoate

2,3-dioxopent-4-enyl 3-oxobutanoate (PubChem CID 54042032) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2,3-dioxopent-4-enyl 3-oxobutanoate.

Molecular Properties

Compound Name2,3-dioxopent-4-enyl 3-oxobutanoate
PubChem CID54042032
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2,3-dioxopent-4-enyl 3-oxobutanoate
SMILESC=CC(=O)C(=O)COC(=O)CC(C)=O
InChIInChI=1S/C9H10O5/c1-3-7(11)8(12)5-14-9(13)4-6(2)10/h3H,1,4-5H2,2H3
InChIKeyLNALMVAPGOKYGN-UHFFFAOYSA-N
XLogP-0.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxopent-4-enoate
CID 12536080
4-Pentenoic acid, 2,3-dioxo-, 1,1-dimethylethyl ester
CID 10631334
Ethyl ethoxymethyleneacetoacetate
CID 54463595
2,4-Dioxo-5-hexenoic acid ethyl ester
CID 129826584
Ethyl 2-fluoro-3-oxopent-4-enoate
CID 146990358
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate
CID 10846278
Ethyl 2-ethoxy-methylidene-3-oxobutanoate
CID 129744992
Acetoxypentenedione
CID 129797017
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate
CID 134927873
Ethyl 2-Methyl-3-oxo-4-pentenoate
CID 10351913
ethyl (E)-5-ethoxy-3-oxopent-4-enoate
CID 10910246
Tert-butyl 2,3-dioxopent-4-enoate;hydrate
CID 14294745

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxopent-4-enyl 3-oxobutanoate?
The IUPAC name of 2,3-dioxopent-4-enyl 3-oxobutanoate (CID 54042032) is 2,3-dioxopent-4-enyl 3-oxobutanoate.
What is the SMILES notation for 2,3-dioxopent-4-enyl 3-oxobutanoate?
The canonical SMILES for 2,3-dioxopent-4-enyl 3-oxobutanoate is C=CC(=O)C(=O)COC(=O)CC(C)=O.
What is the InChIKey of 2,3-dioxopent-4-enyl 3-oxobutanoate?
The InChIKey is LNALMVAPGOKYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-3-7(11)8(12)5-14-9(13)4-6(2)10/h3H,1,4-5H2,2H3.
What are the key properties of 2,3-dioxopent-4-enyl 3-oxobutanoate?
2,3-dioxopent-4-enyl 3-oxobutanoate has a molecular weight of 198.17 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxopent-4-enyl 3-oxobutanoate is sourced from PubChem (CID 54042032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).